4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one

C22H21F3N4O4S — CID 58397511

IUPAC4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
SMILESCOc1cc2c(cc1C(=O)CCC(C)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C22H21F3N4O4S/c1-11(30)4-7-17(31)13-9-15-16(10-18(13)32-3)29(2)20(26-15)28-21-27-14-6-5-12(8-19(14)34-21)33-22(23,24)25/h5-6,8-11,30H,4,7H2,1-3H3,(H,26,27,28)
InChIKeyXRHZYAFARUMJQX-UHFFFAOYSA-N
MW494.50 g/mol
LogP5.18
Rot. Bonds8

About 4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one

4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (PubChem CID 58397511) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is 4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
PubChem CID58397511
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Name4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
SMILESCOc1cc2c(cc1C(=O)CCC(C)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C22H21F3N4O4S/c1-11(30)4-7-17(31)13-9-15-16(10-18(13)32-3)29(2)20(26-15)28-21-27-14-6-5-12(8-19(14)34-21)33-22(23,24)25/h5-6,8-11,30H,4,7H2,1-3H3,(H,26,27,28)
InChIKeyXRHZYAFARUMJQX-UHFFFAOYSA-N
XLogP5.18
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl amide
CID 77106020
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(2-hydroxy-ethoxy)-ethyl]-amide
CID 86656778
US20240051952, Example 2e
CID 155083569
US20240051952, Example 3e
CID 155083700
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-((S)-3-dimethylamino-pyrrolidin-1-yl)-2-oxo-ethyl]amide
CID 53343083
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(2-dimethylamino-acetylamino)-ethyl]-amide
CID 53356229
N,N-bis(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53356234
N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53356332
1-(2-Methoxy-ethyl)-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid dimethylcarbamoylmethyl-amide
CID 53356333
1-(2-Methoxy-ethyl)-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]amide
CID 53356334
1-Isobutyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methylamide
CID 53356335
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzo-imidazole-5-carboxylic acid (2-methoxy-ethyl)-amide
CID 57412069

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The IUPAC name of 4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (CID 58397511) is 4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.
What is the SMILES notation for 4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The canonical SMILES for 4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is COc1cc2c(cc1C(=O)CCC(C)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.
What is the InChIKey of 4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The InChIKey is XRHZYAFARUMJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-11(30)4-7-17(31)13-9-15-16(10-18(13)32-3)29(2)20(26-15)28-21-27-14-6-5-12(8-19(14)34-21)33-22(23,24)25/h5-6,8-11,30H,4,7H2,1-3H3,(H,26,27,28).
What are the key properties of 4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one has a molecular weight of 494.50 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is sourced from PubChem (CID 58397511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).